iterations/neb0_image01_iter74_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.02 00:10:20
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.589 0.618- 39 1.62 99 1.63 51 1.64 94 1.65
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.348 0.838 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.841 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.819 0.654 0.649- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.844 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.544 0.215 0.647- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.567 0.514 0.692- 94 1.63 92 1.63 100 1.64 95 1.65
32 0.073 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.028 0.438- 12 1.62 1 1.63
34 0.302 0.240 0.268- 2 1.63 6 1.63
35 0.297 0.186 0.551- 3 1.64 7 1.66
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.361 0.435 0.594- 10 1.62 7 1.64
40 0.466 0.308 0.184- 6 1.63 18 1.63
41 0.449 0.374 0.480- 19 1.62 7 1.67
42 0.224 0.435 0.194- 6 1.63 4 1.63
43 0.200 0.408 0.513- 5 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.151 0.069 0.637- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.659- 17 1.65 29 1.67
48 0.052 0.520 0.109- 104 1.00 4 1.61
49 0.072 0.526 0.431- 5 1.63 8 1.63
50 0.309 0.741 0.268- 9 1.63 13 1.63
51 0.384 0.689 0.566- 14 1.62 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.377 0.946 0.591- 3 1.62 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 14 1.62 26 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.189 0.858 0.519- 14 1.63 12 1.64
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.917 0.534 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.202 0.556- 21 1.64 17 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.927 0.427 0.586- 21 1.61 29 1.63
71 0.976 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.717 0.405 0.194- 20 1.62 18 1.63
74 0.707 0.435 0.514- 21 1.60 19 1.63
75 0.760 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.153 0.661- 30 1.62 3 1.65
79 0.555 0.488 0.105- 108 1.00 18 1.61
80 0.589 0.578 0.438- 19 1.62 22 1.62
81 0.827 0.695 0.251- 23 1.62 27 1.63
82 0.846 0.718 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.888 0.979 0.593- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.67
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.695 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.670 0.578 0.644- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.419 0.586 0.679- 31 1.63 10 1.65
95 0.574 0.346 0.688- 30 1.62 31 1.65
96 0.538 0.258 0.579- 110 0.98 30 1.66
97 0.826 0.774 0.698- 112 0.97 24 1.64
98 0.122 0.367 0.674- 113 0.98 29 1.62
99 0.178 0.644 0.633- 114 0.97 10 1.63
100 0.608 0.556 0.758- 115 0.97 31 1.64
101 0.365 0.693 0.800- 116 0.98 117 0.98
102 0.104 0.111 0.107- 32 1.00
103 0.201 0.297 0.072- 36 0.97
104 0.097 0.611 0.109- 48 1.00
105 0.211 0.787 0.071- 52 0.97
106 0.593 0.083 0.108- 63 1.00
107 0.690 0.263 0.072- 67 0.97
108 0.594 0.583 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.616 0.223 0.556- 96 0.98
111 0.081 0.011 0.620- 45 0.98
112 0.767 0.854 0.694- 97 0.97
113 0.151 0.271 0.676- 98 0.98
114 0.136 0.609 0.668- 99 0.97
115 0.702 0.541 0.770- 100 0.97
116 0.454 0.646 0.802- 101 0.98
117 0.346 0.694 0.759- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.129125880 0.127357420 0.385736240
0.374795030 0.121255970 0.306871980
0.301640300 0.087843610 0.608195820
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346014210 0.343930860 0.535876890
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.332085910 0.588598360 0.618236500
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347855740 0.837633090 0.539344600
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.815180240 0.121404810 0.616648230
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840502220 0.353293730 0.535909860
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.818717930 0.654083050 0.649239240
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843585820 0.855643620 0.544336660
0.965882470 0.385696330 0.651242480
0.543869580 0.215165930 0.646923310
0.566713150 0.514371450 0.692069800
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.296514390 0.185596990 0.551377680
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360744790 0.435115910 0.594356170
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200240930 0.407530440 0.512923150
0.268303470 0.069554680 0.356021960
0.151262060 0.068513790 0.637445150
0.014977020 0.143995640 0.335854020
0.896809870 0.229608230 0.658746960
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.384125060 0.688765650 0.566422320
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377378360 0.945502130 0.590827340
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188705110 0.858476870 0.519242150
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917484520 0.533542680 0.679963870
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786429940 0.201618550 0.556254600
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.927314960 0.427199260 0.585635730
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707486800 0.435264570 0.514253690
0.759774050 0.096805540 0.359557990
0.667923430 0.097456130 0.649790580
0.509230030 0.185260820 0.337651730
0.393201500 0.152806160 0.660954640
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.846093940 0.717765460 0.584646780
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.888407490 0.978512680 0.593387470
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694670040 0.905231150 0.519011390
0.777189760 0.621330640 0.359507640
0.669987020 0.578342360 0.643981300
0.521155360 0.680751250 0.333947090
0.418800670 0.586489510 0.678953760
0.573607520 0.345999880 0.687783330
0.538120350 0.258261000 0.578612770
0.826181970 0.774307760 0.697932380
0.122042550 0.366569630 0.674033910
0.178127470 0.644093800 0.633152800
0.607742440 0.556183990 0.757679080
0.365143690 0.692987750 0.800061340
0.104125980 0.111370880 0.107182350
0.200699020 0.297126360 0.072461760
0.096914180 0.611410040 0.109477310
0.211012970 0.787436510 0.070780410
0.593330710 0.083241660 0.107959660
0.690074170 0.263374670 0.071502630
0.593601020 0.582943960 0.108231670
0.695562880 0.761108730 0.070825940
0.616144360 0.223005610 0.556327580
0.080742880 0.011431850 0.619628270
0.766961870 0.854017750 0.694318250
0.151227140 0.270660310 0.676495100
0.135579960 0.608990410 0.667837830
0.701941720 0.541396530 0.769752820
0.453712410 0.646187770 0.801729480
0.346403790 0.693558260 0.759086850
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000
Length of vectors
0.051311944 0.051311944 0.042684551
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.051312 0.000000 0.000000 1.000000
0.000000 0.051312 0.000000 1.000000
0.051312 0.051312 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339
number of dos NEDOS = 301 number of ions NIONS = 117
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 276480
max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355
dimension x,y,z NGX = 48 NGY = 48 NGZ = 120
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240
support grid NGXF= 96 NGYF= 96 NGZF= 240
ions per type = 31 70 16
NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 15.89 15.89 38.20*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.217E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 560.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.74E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.01 128.30
Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530
Thomas-Fermi vector in A = 2.167957
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 59
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05131194 0.00000000 0.00000000 0.250
0.00000000 0.05131194 0.00000000 0.250
0.05131194 0.05131194 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.12912588 0.12735742 0.38573624
0.37479503 0.12125597 0.30687198
0.30164030 0.08784361 0.60819582
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34601421 0.34393086 0.53587689
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33208591 0.58859836 0.61823650
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34785574 0.83763309 0.53934460
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81518024 0.12140481 0.61664823
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84050222 0.35329373 0.53590986
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81871793 0.65408305 0.64923924
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84358582 0.85564362 0.54433666
0.96588247 0.38569633 0.65124248
0.54386958 0.21516593 0.64692331
0.56671315 0.51437145 0.69206980
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29651439 0.18559699 0.55137768
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36074479 0.43511591 0.59435617
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20024093 0.40753044 0.51292315
0.26830347 0.06955468 0.35602196
0.15126206 0.06851379 0.63744515
0.01497702 0.14399564 0.33585402
0.89680987 0.22960823 0.65874696
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38412506 0.68876565 0.56642232
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37737836 0.94550213 0.59082734
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18870511 0.85847687 0.51924215
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91748452 0.53354268 0.67996387
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78642994 0.20161855 0.55625460
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92731496 0.42719926 0.58563573
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70748680 0.43526457 0.51425369
0.75977405 0.09680554 0.35955799
0.66792343 0.09745613 0.64979058
0.50923003 0.18526082 0.33765173
0.39320150 0.15280616 0.66095464
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84609394 0.71776546 0.58464678
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88840749 0.97851268 0.59338747
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69467004 0.90523115 0.51901139
0.77718976 0.62133064 0.35950764
0.66998702 0.57834236 0.64398130
0.52115536 0.68075125 0.33394709
0.41880067 0.58648951 0.67895376
0.57360752 0.34599988 0.68778333
0.53812035 0.25826100 0.57861277
0.82618197 0.77430776 0.69793238
0.12204255 0.36656963 0.67403391
0.17812747 0.64409380 0.63315280
0.60774244 0.55618399 0.75767908
0.36514369 0.69298775 0.80006134
0.10412598 0.11137088 0.10718235
0.20069902 0.29712636 0.07246176
0.09691418 0.61141004 0.10947731
0.21101297 0.78743651 0.07078041
0.59333071 0.08324166 0.10795966
0.69007417 0.26337467 0.07150263
0.59360102 0.58294396 0.10823167
0.69556288 0.76110873 0.07082594
0.61614436 0.22300561 0.55632758
0.08074288 0.01143185 0.61962827
0.76696187 0.85401775 0.69431825
0.15122714 0.27066031 0.67649510
0.13557996 0.60899041 0.66783783
0.70194172 0.54139653 0.76975282
0.45371241 0.64618777 0.80172948
0.34640379 0.69355826 0.75908685
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.93927961 0.85597625 14.24861705
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37167319 3.35137236 12.55435230
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23595137 5.73549077 14.48384689
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38961764 8.16216487 12.63559270
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.94337712 1.18300732 14.44663741
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.19012259 3.44260716 12.55512471
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97784950 6.37359455 15.21016916
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.22017018 8.33766524 12.75254508
9.41186787 3.75834846 15.25710042
5.29963923 2.09664568 15.15591229
5.52223428 5.01220001 16.21358981
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.88933110 1.80851646 12.91749985
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51521267 4.23990866 13.92438616
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95121170 3.97110702 12.01659942
2.61443487 0.67776306 8.34076855
1.47394592 0.66762029 14.93386099
0.14594088 1.40313959 7.86828051
8.73880235 2.23737607 15.43291298
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.74303750 6.71155290 13.26996086
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.67729550 9.21327532 13.84171386
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83880298 8.36527333 12.16463893
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.94026276 5.19901061 15.92997596
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66322499 1.96463567 13.03175477
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.03605371 4.16276629 13.72008648
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89397777 4.24135725 12.04777089
7.40348147 0.94330416 8.42360953
6.50845964 0.94964372 15.22308578
4.96210037 1.80524071 7.91039668
3.83148124 1.48899212 15.48463380
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.24461010 6.99413633 13.69691767
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.65692687 9.53494068 13.90169176
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76908716 8.82086200 12.15923276
7.57318572 6.05444458 8.42242995
6.52856792 5.63555303 15.08698782
5.07830460 6.63345802 7.82360556
4.08092774 5.71494146 15.90631142
5.58941523 3.37153355 16.11316776
5.24361689 2.51657783 13.55555482
8.05058149 7.54510259 16.35093646
1.18922166 3.57197178 15.79105075
1.73573107 6.27625610 14.83330119
5.92203681 5.41963478 17.75066303
3.55807696 6.75269439 18.74358105
1.01463687 1.08523349 2.51103380
1.95567547 2.89529433 1.69761093
0.94436278 5.95777508 2.56479939
2.05617790 7.67303333 1.65822080
5.78160430 0.81113337 2.52924437
6.72430354 2.56640706 1.67514073
5.78423829 5.68039249 2.53561693
6.77778728 7.41648702 1.65928746
6.00390781 2.17303803 13.03346452
0.78678446 0.11139560 14.51645283
7.47352189 8.32182224 16.26626578
1.47360564 2.63740067 15.84871072
1.32113452 5.93419743 15.64589097
6.83994474 5.27554104 18.03352275
4.42111891 6.29666041 18.78266170
3.37546938 6.75825362 17.78364381
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426154. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12088. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 1354 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4232415E+04 (-0.2386410E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.04180596
-Hartree energ DENC = -76118.70411630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85851974
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00658644
eigenvalues EBANDS = -1935.83499420
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.41454517 eV
energy without entropy = 4232.42113160 energy(sigma->0) = 4232.41674065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663044E+04 (-0.4560180E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.04180596
-Hartree energ DENC = -76118.70411630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85851974
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02474479
eigenvalues EBANDS = -6598.91078671
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.62991611 eV
energy without entropy = -430.65466090 energy(sigma->0) = -430.63816438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128843E+03 (-0.5106629E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.04180596
-Hartree energ DENC = -76118.70411630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85851974
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01209212
eigenvalues EBANDS = -7111.78241834
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.51420042 eV
energy without entropy = -943.52629254 energy(sigma->0) = -943.51823112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1220643E+02 (-0.1216205E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.04180596
-Hartree energ DENC = -76118.70411630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85851974
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01203097
eigenvalues EBANDS = -7123.98879191
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.72063514 eV
energy without entropy = -955.73266611 energy(sigma->0) = -955.72464546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3949821E+00 (-0.3944606E+00)
number of electron 559.9999873 magnetization
augmentation part 51.8854448 magnetization
Broyden mixing:
rms(total) = 0.81259E+01 rms(broyden)= 0.81203E+01
rms(prec ) = 0.84374E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.04180596
-Hartree energ DENC = -76118.70411630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85851974
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01201471
eigenvalues EBANDS = -7124.38375776
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.11561726 eV
energy without entropy = -956.12763196 energy(sigma->0) = -956.11962216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080550E+03 (-0.4708775E+02)
number of electron 559.9999890 magnetization
augmentation part 42.2427992 magnetization
Broyden mixing:
rms(total) = 0.37640E+01 rms(broyden)= 0.37617E+01
rms(prec ) = 0.37967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1348
1.1348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.04180596
-Hartree energ DENC = -77423.83288355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.83083537
PAW double counting = 45921.95888493 -45525.32636626
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5771.46161230
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.06056904 eV
energy without entropy = -848.07216485 energy(sigma->0) = -848.06443431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4668779E+00 (-0.1439956E+01)
number of electron 559.9999890 magnetization
augmentation part 41.5626650 magnetization
Broyden mixing:
rms(total) = 0.14622E+01 rms(broyden)= 0.14619E+01
rms(prec ) = 0.14902E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
1.2794 1.2794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.04180596
-Hartree energ DENC = -77632.27151950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.99574128
PAW double counting = 65595.58033123 -65198.61711504
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5574.05170191
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.59369114 eV
energy without entropy = -847.60528698 energy(sigma->0) = -847.59755642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3382242E+00 (-0.9590365E-01)
number of electron 559.9999890 magnetization
augmentation part 41.7770710 magnetization
Broyden mixing:
rms(total) = 0.59251E+00 rms(broyden)= 0.59250E+00
rms(prec ) = 0.60981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5581
1.0865 1.0865 2.5014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.04180596
-Hartree energ DENC = -77729.47669405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.97394553
PAW double counting = 75657.56712256 -75260.65659924
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.43381456
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.25546695 eV
energy without entropy = -847.26706279 energy(sigma->0) = -847.25933223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4677219E-01 (-0.4109164E-01)
number of electron 559.9999890 magnetization
augmentation part 41.7018564 magnetization
Broyden mixing:
rms(total) = 0.85599E-01 rms(broyden)= 0.85555E-01
rms(prec ) = 0.96205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5013
2.5217 1.0375 1.0375 1.4085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.04180596
-Hartree energ DENC = -77853.80253545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.89132657
PAW double counting = 83502.52445638 -83106.18922730
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5361.40328775
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20869476 eV
energy without entropy = -847.22029060 energy(sigma->0) = -847.21256004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.6385456E-02 (-0.7018228E-02)
number of electron 559.9999890 magnetization
augmentation part 41.6590080 magnetization
Broyden mixing:
rms(total) = 0.58848E-01 rms(broyden)= 0.58819E-01
rms(prec ) = 0.67147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3868
2.5551 1.6693 1.0271 1.0271 0.6557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.04180596
-Hartree energ DENC = -77877.00863967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44259280
PAW double counting = 83062.85959573 -82666.48746970
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5338.79173218
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21508021 eV
energy without entropy = -847.22667606 energy(sigma->0) = -847.21894550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1604675E-03 (-0.6453317E-03)
number of electron 559.9999890 magnetization
augmentation part 41.6724021 magnetization
Broyden mixing:
rms(total) = 0.33075E-01 rms(broyden)= 0.33072E-01
rms(prec ) = 0.42025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4778
2.5008 2.2669 1.0305 1.0305 1.0189 1.0189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.04180596
-Hartree energ DENC = -77887.83677532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54711357
PAW double counting = 82849.45797207 -82453.00395348
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5328.14984940
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21491975 eV
energy without entropy = -847.22651559 energy(sigma->0) = -847.21878503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1501414E-02 (-0.7058957E-03)
number of electron 559.9999890 magnetization
augmentation part 41.6730082 magnetization
Broyden mixing:
rms(total) = 0.11705E-01 rms(broyden)= 0.11693E-01
rms(prec ) = 0.20798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
2.9616 2.5201 1.1485 1.1485 0.9030 0.9294 0.9294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.04180596
-Hartree energ DENC = -77904.92691100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68730166
PAW double counting = 82528.63956904 -82132.11841448
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5311.26853918
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21642116 eV
energy without entropy = -847.22801701 energy(sigma->0) = -847.22028644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3416879E-02 (-0.4359212E-03)
number of electron 559.9999890 magnetization
augmentation part 41.6781737 magnetization
Broyden mixing:
rms(total) = 0.13482E-01 rms(broyden)= 0.13476E-01
rms(prec ) = 0.17611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5041
3.1337 2.5405 1.1481 1.1481 1.1467 1.1467 0.8844 0.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.04180596
-Hartree energ DENC = -77917.48978476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75750619
PAW double counting = 82434.73489966 -82038.16614503
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.82688691
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21983804 eV
energy without entropy = -847.23143389 energy(sigma->0) = -847.22370332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4026117E-02 (-0.2799592E-03)
number of electron 559.9999890 magnetization
augmentation part 41.6773232 magnetization
Broyden mixing:
rms(total) = 0.93757E-02 rms(broyden)= 0.93675E-02
rms(prec ) = 0.12259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6023
3.5057 2.4388 2.2371 1.1350 1.1350 0.8973 1.0316 1.0200 1.0200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.04180596
-Hartree energ DENC = -77924.75709605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78397944
PAW double counting = 82484.19199277 -82087.62355855
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5291.58975456
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22386416 eV
energy without entropy = -847.23546000 energy(sigma->0) = -847.22772944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4921747E-02 (-0.1219164E-03)
number of electron 559.9999890 magnetization
augmentation part 41.6753917 magnetization
Broyden mixing:
rms(total) = 0.35874E-02 rms(broyden)= 0.35812E-02
rms(prec ) = 0.53758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7162
4.8456 2.7778 2.4848 1.0796 1.0796 1.0865 1.0865 0.9208 0.9208 0.8800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.04180596
-Hartree energ DENC = -77933.36228457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81724639
PAW double counting = 82583.60970711 -82187.04900402
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.01502362
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22878590 eV
energy without entropy = -847.24038175 energy(sigma->0) = -847.23265119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2216584E-02 (-0.4079427E-04)
number of electron 559.9999890 magnetization
augmentation part 41.6740615 magnetization
Broyden mixing:
rms(total) = 0.36681E-02 rms(broyden)= 0.36667E-02
rms(prec ) = 0.43314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7145
5.3508 2.8266 2.4704 1.0203 1.0203 1.0222 1.0222 1.1977 1.1141 0.9644
0.8506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.04180596
-Hartree energ DENC = -77937.46033766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82226880
PAW double counting = 82598.28039715 -82201.72386855
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5278.92003503
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23100249 eV
energy without entropy = -847.24259833 energy(sigma->0) = -847.23486777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1049652E-02 (-0.1894424E-04)
number of electron 559.9999890 magnetization
augmentation part 41.6742185 magnetization
Broyden mixing:
rms(total) = 0.24827E-02 rms(broyden)= 0.24812E-02
rms(prec ) = 0.29538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7290
5.6657 2.8265 2.4561 1.3389 1.3389 1.2769 1.0551 1.0551 0.8751 0.8751
0.9927 0.9927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.04180596
-Hartree energ DENC = -77938.53502925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81745771
PAW double counting = 82582.82087284 -82186.26492453
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.84100171
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23205214 eV
energy without entropy = -847.24364799 energy(sigma->0) = -847.23591742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) :-0.7313839E-03 (-0.2745427E-05)
number of electron 559.9999890 magnetization
augmentation part 41.6744772 magnetization
Broyden mixing:
rms(total) = 0.13319E-02 rms(broyden)= 0.13317E-02
rms(prec ) = 0.17031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8731
6.9081 3.2409 2.5414 2.4733 0.9676 0.9676 1.1769 1.1769 0.8661 1.0420
1.0420 0.9740 0.9740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.04180596
-Hartree energ DENC = -77939.20858966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81409502
PAW double counting = 82572.07945553 -82175.52418156
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.16413566
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23278352 eV
energy without entropy = -847.24437937 energy(sigma->0) = -847.23664881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5547958E-03 (-0.4004183E-05)
number of electron 559.9999890 magnetization
augmentation part 41.6748270 magnetization
Broyden mixing:
rms(total) = 0.72415E-03 rms(broyden)= 0.72345E-03
rms(prec ) = 0.87009E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8622
7.0966 3.4194 2.6186 2.4780 1.2504 1.2504 0.9885 0.9885 1.0304 1.0304
0.8720 0.8720 1.0879 1.0879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.04180596
-Hartree energ DENC = -77939.91001648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81138682
PAW double counting = 82565.20625275 -82168.65171735
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.45981686
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23333832 eV
energy without entropy = -847.24493417 energy(sigma->0) = -847.23720360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.9596766E-04 (-0.3198636E-05)
number of electron 559.9999890 magnetization
augmentation part 41.6745464 magnetization
Broyden mixing:
rms(total) = 0.67868E-03 rms(broyden)= 0.67752E-03
rms(prec ) = 0.75368E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8213
7.3529 3.5513 2.8032 2.4766 1.2604 1.2604 0.9840 0.9840 1.1259 1.1259
0.9151 0.9151 0.9552 0.8045 0.8045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.04180596
-Hartree energ DENC = -77940.04731790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81433365
PAW double counting = 82566.78409755 -82170.22938566
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.32573473
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23343429 eV
energy without entropy = -847.24503013 energy(sigma->0) = -847.23729957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3276410E-04 (-0.3369941E-06)
number of electron 559.9999890 magnetization
augmentation part 41.6746954 magnetization
Broyden mixing:
rms(total) = 0.59060E-03 rms(broyden)= 0.59056E-03
rms(prec ) = 0.63865E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8242
7.4017 3.7513 2.8188 2.4506 1.6356 1.2607 1.2607 1.0536 1.0536 0.8604
0.9025 0.9025 0.9741 0.9741 0.9437 0.9437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.04180596
-Hartree energ DENC = -77940.09573941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81399407
PAW double counting = 82566.13027299 -82169.57451534
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.27805216
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23346705 eV
energy without entropy = -847.24506290 energy(sigma->0) = -847.23733233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1969399E-04 (-0.2030274E-06)
number of electron 559.9999890 magnetization
augmentation part 41.6747242 magnetization
Broyden mixing:
rms(total) = 0.27611E-03 rms(broyden)= 0.27600E-03
rms(prec ) = 0.31103E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9061
7.8424 4.6899 2.9332 2.4966 2.2252 1.2491 1.2491 0.9916 0.9916 0.9671
0.9671 1.0107 1.0107 1.0273 1.0221 0.8652 0.8652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.04180596
-Hartree energ DENC = -77940.13752118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81461043
PAW double counting = 82568.29983025 -82171.74354901
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.23743005
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23348674 eV
energy without entropy = -847.24508259 energy(sigma->0) = -847.23735203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8349656E-05 (-0.1603437E-06)
number of electron 559.9999890 magnetization
augmentation part 41.6747242 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.04180596
-Hartree energ DENC = -77940.19972860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81519822
PAW double counting = 82568.81103716 -82172.25448256
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.17609212
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23349509 eV
energy without entropy = -847.24509094 energy(sigma->0) = -847.23736038
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -90.3136 2 -90.3004 3 -90.2504 4 -89.9483 5 -90.0524
6 -90.2175 7 -90.4189 8 -90.1680 9 -90.2370 10 -90.1994
11 -89.9190 12 -90.4422 13 -90.2041 14 -90.3692 15 -90.4621
16 -90.2816 17 -91.1960 18 -89.9651 19 -90.4068 20 -90.1891
21 -90.4768 22 -90.2422 23 -90.1675 24 -90.6423 25 -89.9423
26 -90.5933 27 -90.1822 28 -91.1888 29 -90.7746 30 -90.7175
31 -90.4896 32 -75.4334 33 -76.3323 34 -76.1499 35 -76.0030
36 -76.4489 37 -76.1227 38 -76.1398 39 -75.9566 40 -76.0577
41 -76.2427 42 -76.0650 43 -75.6973 44 -76.1981 45 -76.3137
46 -76.1992 47 -76.7608 48 -75.4630 49 -75.9556 50 -76.0983
51 -76.2119 52 -76.4128 53 -76.1891 54 -76.1577 55 -76.2202
56 -76.0442 57 -76.3575 58 -76.0440 59 -76.3598 60 -76.1121
61 -76.0635 62 -76.4836 63 -75.4659 64 -76.5240 65 -76.1322
66 -76.9481 67 -76.5051 68 -76.4363 69 -76.1133 70 -76.6024
71 -76.0676 72 -76.3699 73 -76.0529 74 -76.5529 75 -76.2761
76 -76.7961 77 -76.2929 78 -76.4050 79 -75.4932 80 -76.1119
81 -76.0842 82 -76.5054 83 -76.4857 84 -76.2477 85 -76.1579
86 -76.9629 87 -76.0422 88 -76.5332 89 -76.0344 90 -76.4946
91 -76.1764 92 -76.2858 93 -76.1868 94 -76.3055 95 -76.6236
96 -76.6147 97 -76.2803 98 -76.4000 99 -76.0565 100 -76.4559
101 -74.6792 102 -38.9212 103 -40.6579 104 -38.9565 105 -40.6054
106 -38.9393 107 -40.7111 108 -38.9684 109 -40.6881 110 -40.5014
111 -40.3181 112 -40.5480 113 -40.2944 114 -40.1686 115 -40.6944
116 -38.5764 117 -38.6927
E-fermi : -1.1921 XC(G=0): -6.1496 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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279 -2.4205 2.00000
280 -1.3605 1.99989
281 2.5576 -0.00000
282 3.1385 -0.00000
283 3.6288 -0.00000
284 4.0281 -0.00000
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287 4.4966 0.00000
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299 5.4518 0.00000
300 5.4885 0.00000
301 5.5891 0.00000
302 5.6408 0.00000
303 5.7144 0.00000
304 5.7190 0.00000
305 5.8521 0.00000
306 5.9101 0.00000
307 5.9941 0.00000
308 6.0391 0.00000
309 6.0902 0.00000
310 6.1240 0.00000
311 6.1898 0.00000
312 6.2217 0.00000
313 6.2537 0.00000
314 6.2733 0.00000
315 6.3393 0.00000
316 6.3482 0.00000
317 6.3641 0.00000
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319 6.4557 0.00000
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323 6.5892 0.00000
324 6.5924 0.00000
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336 6.9260 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.211 26.808 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.808 37.414 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.199 0.018 0.073 -0.082 -0.008 -0.032
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0.199 -0.117 5.977 0.057 -0.119 -1.968 -0.014 0.046
0.018 -0.012 0.057 6.440 0.023 -0.014 -2.147 -0.010
0.073 -0.040 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.004 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.004 0.736 0.003
-0.032 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57694.74009 57615.02870-69295.91554 -100.44273 448.03725 -171.33541
Hartree 67628.46725 67317.67201-57005.82002 -6.55909 470.94648 -113.84524
E(xc) -2611.00313 -2609.50202 -2611.09749 0.54274 -0.15402 -0.33235
Local ************************118400.07385 109.08538 -938.29406 256.61331
n-local -799.86605 -795.19127 -780.65011 -10.95837 -3.96311 -0.32452
augment 335.34573 332.14522 329.56443 1.12474 1.56523 1.84741
Kinetic 10531.94469 10479.36710 10439.25073 14.94232 23.44001 26.25285
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.5508793 -24.7099831 -40.9969443 7.7349929 1.5777745 -1.1239452
in kB -12.6408740 -17.7971586 -29.5277062 5.5710639 1.1363789 -0.8095121
external PRESSURE = -19.9885796 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.492E+01 0.112E+02 0.737E+02 -.444E+01 -.104E+02 -.736E+02 -.458E+00 -.763E+00 -.313E-01 -.256E-04 -.118E-03 -.228E-03
0.232E+01 0.785E+01 0.231E+03 -.249E+01 -.764E+01 -.231E+03 0.765E-01 -.258E+00 -.306E+00 -.130E-04 -.557E-04 0.180E-03
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0.248E+01 -.905E+01 0.508E+03 -.281E+01 0.117E+02 -.510E+03 0.320E+00 -.270E+01 0.146E+01 0.997E-04 -.482E-04 0.164E-03
0.188E+02 0.408E+00 -.771E+02 -.159E+02 0.105E+01 0.777E+02 -.296E+01 -.919E+00 -.121E+01 -.101E-03 -.830E-04 -.465E-03
0.814E+01 0.290E+00 0.375E+03 -.796E+01 -.104E+00 -.376E+03 -.188E+00 -.171E+00 0.289E+00 -.714E-04 -.379E-04 0.374E-03
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-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.182E-04 0.628E-04 -.211E-03
-.145E+02 -.494E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.189E-04 0.173E-05 -.161E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.365E-06 -.672E-04 -.106E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.135E-04 0.109E-04 0.138E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.471E-05 0.691E-04 -.104E-03
-.358E+02 0.360E+02 -.268E+02 0.417E+02 -.387E+02 0.225E+02 -.593E+01 0.266E+01 0.430E+01 -.239E-04 -.465E-04 0.262E-04
0.453E+02 0.545E+02 -.977E+02 -.512E+02 -.591E+02 0.944E+02 0.582E+01 0.463E+01 0.327E+01 -.143E-04 -.113E-03 0.757E-04
0.459E+02 -.772E+02 -.146E+03 -.508E+02 0.840E+02 0.146E+03 0.486E+01 -.673E+01 0.456E+00 -.900E-04 -.628E-05 0.136E-03
-.257E+02 0.752E+02 -.164E+03 0.282E+02 -.830E+02 0.165E+03 -.255E+01 0.774E+01 -.598E+00 0.476E-04 -.635E-04 0.276E-03
0.310E+02 -.280E-02 -.205E+03 -.347E+02 -.275E+01 0.212E+03 0.370E+01 0.277E+01 -.686E+01 0.199E-05 0.527E-04 0.378E-03
-.865E+02 0.114E+02 -.168E+03 0.943E+02 -.125E+02 0.170E+03 -.782E+01 0.111E+01 -.266E+01 -.476E-04 0.759E-04 0.123E-03
-.562E+02 0.224E+02 -.122E+03 0.634E+02 -.262E+02 0.123E+03 -.725E+01 0.380E+01 -.527E+00 -.171E-03 0.869E-04 0.115E-03
0.343E+02 -.231E+02 -.541E+02 -.360E+02 0.233E+02 0.463E+02 0.170E+01 -.139E+00 0.797E+01 -.669E-04 0.684E-04 0.282E-03
-----------------------------------------------------------------------------------------------
-.139E+03 -.188E+02 0.100E+03 -.270E-12 0.252E-12 0.146E-11 0.140E+03 0.188E+02 -.100E+03 -.583E-03 0.796E-03 0.261E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.022052 0.095349 0.058209
3.65212 1.18156 7.18930 -0.085194 -0.053641 -0.086073
2.93928 0.85598 14.24862 0.008903 -0.016410 -0.002435
0.98910 3.84707 3.50002 -0.006476 -0.017471 -0.035677
0.92085 3.69558 10.83033 -0.067703 0.541947 -0.609014
3.43530 3.58730 5.34971 -0.010558 0.014033 -0.086342
3.37167 3.35137 12.55435 -0.018178 0.008410 0.023878
1.26609 6.12413 8.94221 -0.114735 -0.222740 0.243739
3.70954 6.05660 7.17783 -0.034583 0.002315 0.037530
3.23595 5.73549 14.48385 -0.034420 -0.002400 -0.013510
1.11662 8.70475 3.42756 0.001319 -0.009651 -0.043666
0.87078 8.50959 10.85368 0.418004 -0.284264 -0.037096
3.51474 8.46827 5.34655 -0.020709 -0.033121 -0.095324
3.38962 8.16216 12.63559 -0.008181 0.004072 0.000163
6.09869 1.66134 9.05363 0.036522 -0.040468 -0.235126
8.48284 0.93746 7.21389 0.066964 -0.037786 -0.120747
7.94338 1.18301 14.44664 -0.010656 -0.008984 -0.003489
5.82459 3.56938 3.47336 0.044074 -0.007490 -0.015980
5.85726 4.11193 10.79327 -0.244441 0.868349 -0.176143
8.26296 3.36034 5.36980 0.009693 0.069228 -0.090543
8.19012 3.44261 12.55512 -0.004835 0.014988 -0.008814
6.17059 6.58832 9.01652 -0.059685 -0.084365 0.101737
8.54518 5.86533 7.14066 0.077628 0.016153 0.014352
7.97785 6.37359 15.21017 0.000367 0.012675 -0.004976
5.89578 8.44666 3.45139 0.049498 -0.008989 0.000600
5.76001 8.98597 10.84576 0.409281 -0.656101 0.577536
8.36136 8.25931 5.29831 0.011316 0.002164 -0.109985
8.22017 8.33767 12.75255 -0.004861 -0.029283 0.011428
9.41187 3.75835 15.25710 -0.000355 0.020336 0.006991
5.29964 2.09665 15.15591 -0.003749 -0.003239 -0.012752
5.52223 5.01220 16.21359 0.052380 0.003848 0.017957
0.70693 0.14143 2.41478 -0.016811 -0.015014 0.022768
0.80354 0.27316 10.26625 -0.095737 -0.027678 0.009353
2.94701 2.33916 6.28181 0.005646 0.006135 0.038109
2.88933 1.80852 12.91750 -0.014416 0.003567 -0.006951
1.51405 2.61122 2.51433 0.000772 0.037607 0.011984
1.53129 2.68814 9.71572 -0.027809 -0.182264 -0.068670
4.08418 4.76374 6.26957 0.021602 -0.069210 -0.006204
3.51521 4.23991 13.92439 0.020696 -0.030287 -0.012409
4.54227 3.00340 4.30632 0.032586 -0.020790 0.012400
4.37915 3.64663 11.25426 -0.458304 -0.663179 1.092304
2.17960 4.23687 4.54798 -0.037298 0.019538 0.021443
1.95121 3.97111 12.01660 0.020474 0.002647 0.007628
2.61443 0.67776 8.34077 0.024731 -0.005737 -0.010158
1.47395 0.66762 14.93386 0.005010 0.003466 0.013241
0.14594 1.40314 7.86828 -0.033770 0.024151 -0.016179
8.73880 2.23738 15.43291 0.017152 -0.004873 0.002137
0.50429 5.06347 2.56386 -0.008640 -0.017753 0.024157
0.70026 5.12930 10.09721 -0.306117 0.183600 -0.509888
3.01379 7.22496 6.27768 -0.012003 0.051386 -0.008058
3.74304 6.71155 13.26996 -0.016095 0.003518 -0.037503
1.62502 7.42434 2.49227 0.003458 0.007004 0.024802
1.41301 7.57706 9.64875 -0.049434 0.133800 -0.005398
4.11910 9.66193 6.27926 0.021222 -0.022162 0.027636
3.67730 9.21328 13.84171 -0.005795 0.020182 0.006463
4.65353 7.88023 4.34164 0.015637 0.004653 0.032649
4.29534 8.47306 11.32413 0.162109 -0.059589 0.001141
2.28489 9.10392 4.49575 -0.011357 0.025964 0.035727
1.83880 8.36527 12.16464 -0.011113 0.031001 -0.001029
2.70938 5.61923 8.39061 0.073302 0.017974 -0.073836
0.28934 6.25201 7.65414 -0.020511 0.063711 -0.087006
8.94026 5.19901 15.92998 -0.011117 -0.017765 -0.000119
5.44646 9.61874 2.44216 0.012597 -0.010831 0.014769
5.61774 0.77526 10.33697 0.068195 -0.056603 0.260078
7.97477 1.89250 6.00260 -0.025442 0.022718 0.043275
7.66322 1.96464 13.03175 -0.003824 -0.006257 0.003876
6.34807 2.30089 2.53032 -0.009229 0.026339 0.007397
6.42912 3.15709 9.60395 0.086478 -0.052691 0.208268
8.57548 4.32833 6.63677 -0.011479 -0.088975 -0.032491
9.03605 4.16277 13.72009 0.002651 -0.004815 -0.002166
9.51132 3.20221 4.34874 0.052174 -0.032723 0.004790
9.23204 3.17467 11.40587 1.105319 -0.330320 -1.757470
6.98899 3.94268 4.55149 -0.044376 0.012656 0.015313
6.89398 4.24136 12.04777 0.004523 -0.008379 -0.000424
7.40348 0.94330 8.42361 -0.098458 0.025830 0.087525
6.50846 0.94964 15.22309 -0.009643 0.016910 -0.003083
4.96210 1.80524 7.91040 0.078829 0.018202 0.097784
3.83148 1.48899 15.48463 0.002656 0.005072 -0.011494
5.40975 4.75821 2.47045 -0.007704 -0.002509 -0.007697
5.73783 5.63544 10.25661 -0.198205 0.059964 -0.332271
8.05979 6.77225 5.88408 -0.033003 0.041277 0.007762
8.24461 6.99414 13.69692 0.005888 0.008274 0.003189
6.38818 7.16377 2.51243 0.009270 0.017891 0.014530
6.32809 8.08806 9.62085 -0.015164 0.131311 -0.043244
8.67768 9.19784 6.59030 0.012523 -0.019863 0.023569
8.65693 9.53494 13.90169 -0.001240 0.011182 -0.000252
9.60864 8.12604 4.27782 0.060470 -0.026317 0.024077
9.13650 8.06737 11.37972 -0.624530 0.495636 1.534296
7.09137 8.85605 4.48321 -0.050683 0.037160 0.003560
6.76909 8.82086 12.15923 0.007404 0.002806 0.006184
7.57319 6.05444 8.42243 -0.026346 -0.005078 0.000236
6.52857 5.63555 15.08699 -0.029916 -0.001312 -0.001166
5.07830 6.63346 7.82361 0.013462 0.023167 -0.041927
4.08093 5.71494 15.90631 -0.007870 0.025404 -0.010604
5.58942 3.37153 16.11317 -0.000406 0.028526 -0.011233
5.24362 2.51658 13.55555 -0.007470 -0.017945 0.002283
8.05058 7.54510 16.35094 -0.011584 -0.012556 -0.011376
1.18922 3.57197 15.79105 0.000649 0.001679 0.003950
1.73573 6.27626 14.83330 -0.007762 -0.032034 -0.004502
5.92204 5.41963 17.75066 -0.020415 0.001257 -0.024695
3.55808 6.75269 18.74358 -0.100125 0.055025 -0.040156
1.01464 1.08523 2.51103 0.003127 -0.016240 -0.013576
1.95568 2.89529 1.69761 0.007387 -0.015257 -0.005421
0.94436 5.95778 2.56480 0.010849 0.012292 -0.012041
2.05618 7.67303 1.65822 0.000118 -0.016238 0.000772
5.78160 0.81113 2.52924 0.002284 -0.015362 -0.027700
6.72430 2.56641 1.67514 0.000380 -0.011980 0.003985
5.78424 5.68039 2.53562 0.013017 0.019828 -0.010776
6.77779 7.41649 1.65929 0.004058 -0.018358 0.004834
6.00391 2.17304 13.03346 -0.003301 -0.004290 -0.014994
0.78678 0.11140 14.51645 0.005235 -0.000991 -0.002580
7.47352 8.32182 16.26627 -0.006791 -0.017860 -0.013128
1.47361 2.63740 15.84871 0.010263 -0.006252 0.003928
1.32113 5.93420 15.64589 0.032713 0.012842 0.022520
6.83994 5.27554 18.03352 -0.014617 0.016590 0.028077
4.42112 6.29666 18.78266 -0.009400 0.030449 -0.005851
3.37547 6.75825 17.78364 -0.000292 0.010679 0.164534
-----------------------------------------------------------------------------------
total drift: 0.068365 0.026488 -0.001658
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2334950944 eV
energy without entropy= -847.2450909415 energy(sigma->0) = -847.23736038
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.984 0.501 2.116
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.530 2.153
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.472 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.972 0.493 2.089
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.117
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.478 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.944 0.468 2.031
25 0.629 0.982 0.500 2.112
26 0.616 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.441 1.944
29 0.624 0.960 0.477 2.061
30 0.627 0.973 0.490 2.090
31 0.625 0.971 0.491 2.087
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.237 2.977 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.001 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.962 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.989 0.006 4.229
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.989 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.198
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.993 0.007 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.219
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.975 0.005 4.209
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.961 0.006 4.206
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.240 2.983 0.006 4.230
93 1.231 3.007 0.005 4.242
94 1.239 2.973 0.006 4.218
95 1.233 2.988 0.005 4.225
96 1.243 2.986 0.010 4.240
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.244 2.960 0.011 4.214
100 1.240 2.964 0.010 4.215
101 1.250 2.933 0.015 4.198
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.146 0.006 0.000 0.153
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.152 0.006 0.000 0.158
116 0.155 0.006 0.000 0.161
117 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 108.13 239.33 16.13 363.59
total amount of memory used by VASP MPI-rank0 426154. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12088. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1022.769
User time (sec): 833.895
System time (sec): 188.874
Elapsed time (sec): 1024.291
Maximum memory used (kb): 943940.
Average memory used (kb): N/A
Minor page faults: 295572
Major page faults: 0
Voluntary context switches: 22402